CAS 21168-42-3 Ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate (HCID 14515676)

基本情報

CAS: 21168-42-3
標準SMILES: CCOC(=O)c1cnc2cc(C(F)(F)F)ccc2c1Cl
InChIKey: SKBIFKCXMGRLLK-UHFFFAOYSA-N
分子式: C13H9ClF3NO2
平均分子量: 303.66 g/mol
単同位体質量: 303.0273907

名称と識別子

優先名称: Ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate
IUPAC: ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylate
英語名: 4-CHLORO-7-TRIFLUOROMETHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER
分子式: C13H9ClF3NO2
分子量: 303.66

名称と別名

21168-42-3Ethyl 4-chloro-7-(trifluoromethyl)quinoline-3-carboxylateDTXSID50561191RefChem:343911DTXCID005119694-Chloro-7-trifluoromethylquinoline-3-carboxylic acid ethyl esterMFCD07700248C13H9ClF3NO2SCHEMBL429137Ethyl 4-chloro-7-trifluoromethyl-3-quinolinecarboxylateAKOS002684128AB42135

名称をさらに表示

ETHYL 4-CHLORO-7-TRIFLUOROMETHYL-3-CARBOXYLATE4-chloro-7-(trifluoromethyl)quinoline-3-carboxylic acid3-Quinolinecarboxylic acid, 4-chloro-7-(trifluoromethyl)-, ethyl ester

DS-6648DA-08251CS-0316347O11793F325087Ethyl4-chloro-7-(trifluoromethyl)quinoline-3-carboxylateethyl 4-chloro-7-(trifluoromethyl)-3-quinoline-carboxylate

データベース識別子

CAS: 21168-42-3
PubChem CID: 14515676
DTXSID: DTXSID50561191
EC Number: 803-217-6

物性

構造計算による物性

XLogP: 3.9
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 20
形式電荷: 0
複雑度: 364

物理化学的性質

沸点: 338.7 · 338.7±37.0 °C(Predicted)
比重(密度): 1.401 · 1.401±0.06 g/cm3(Predicted)
酸解離定数(Pka): -0.58 · -0.58±0.38(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.